Materials Data on LiCrP2O7 by Materials Project

doi:10.17188/1677326

Title: Materials Data on LiCrP2O7 by Materials Project

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Abstract

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Publication Date:: 2019-11-14

Other Number(s):: mp-26777

DOE Contract Number:: AC02-05CH11231;

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Cr-Li-O-P; crystal structure; LiCrP2O7

OSTI Identifier:: 1677326

DOI:: https://doi.org/10.17188/1677326

Citation Formats


                    Materials Data on LiCrP2O7 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1677326.

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                    Materials Data on LiCrP2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677326

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                    2019.  
"Materials Data on LiCrP2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1677326.  https://www.osti.gov/servlets/purl/1677326. Pub date:Thu Nov 14 19:00:00 EST 2019

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@article{osti_1677326,

  title        = {Materials Data on LiCrP2O7 by Materials Project},

  
  abstractNote = {Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations},

  doi          = {10.17188/1677326},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {11}

}

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DOI: https://doi.org/10.17188/1677326

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Materials Data on LiCrP2O7 by Materials Project

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LiCrP2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.15 Å. Cr3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.91–1.96 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners withmore »« less
Materials Data on LiCrP2O7 by Materials Project

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LiCrP2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.05 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO6 octahedra and a cornercorner withmore »« less
Materials Data on LiCrP2O7 by Materials Project

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LiCrP2O7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.67 Å. Cr3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.87–1.96 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and cornersmore »« less
Materials Data on LiCrP2O7 by Materials Project

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LiCrP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.69 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.15 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalentmore »« less
Materials Data on LiCrP2O7 by Materials Project

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LiCrP2O7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent CrO6 octahedra. There are a spread of Li–O bond distances ranging from 2.12–2.36 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent LiO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.17 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ ismore »« less

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